6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid

C24H38N2O6 — CID 155189663

IUPAC6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid
SMILESC[C@@H](OCc1ccccc1CCCCCC(=O)O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O6/c1-17(20(14-15-21(25)27)26-23(30)32-24(2,3)4)31-16-19-12-9-8-11-18(19)10-6-5-7-13-22(28)29/h8-9,11-12,17,20H,5-7,10,13-16H2,1-4H3,(H2,25,27)(H,26,30)(H,28,29)/t17-,20+/m1/s1
InChIKeyLDMUKYNHJMFHHI-XLIONFOSSA-N
MW450.58 g/mol
LogP3.94
Rot. Bonds14

About 6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid

6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid (PubChem CID 155189663) has the molecular formula C24H38N2O6 and a molecular weight of 450.58 g/mol. Its IUPAC name is 6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid
PubChem CID155189663
Molecular FormulaC24H38N2O6
Molecular Weight450.58 g/mol
Exact Mass450.27
IUPAC Name6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid
SMILESC[C@@H](OCc1ccccc1CCCCCC(=O)O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O6/c1-17(20(14-15-21(25)27)26-23(30)32-24(2,3)4)31-16-19-12-9-8-11-18(19)10-6-5-7-13-22(28)29/h8-9,11-12,17,20H,5-7,10,13-16H2,1-4H3,(H2,25,27)(H,26,30)(H,28,29)/t17-,20+/m1/s1
InChIKeyLDMUKYNHJMFHHI-XLIONFOSSA-N
XLogP3.94
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid
CID 155188553
5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid
CID 155189661
2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid
CID 155170267
(E)-6-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hex-5-enoic acid
CID 155170174
tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155170324
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189480
2-[2-[2-[2-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]ethoxy]ethoxy]ethoxy]acetic acid
CID 155706965
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155188488
tert-butyl N-[(2R,3S)-6-amino-6-oxo-2-[[4-[3-(2-oxopropoxy)propyl]phenyl]methoxy]hexan-3-yl]carbamate
CID 155189464
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189412
methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate
CID 155189600
tert-butyl N-[(2R,3S)-6-amino-2-[(6-bromonaphthalen-2-yl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155188907

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid?
The IUPAC name of 6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid (CID 155189663) is 6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid.
What is the SMILES notation for 6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid?
The canonical SMILES for 6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid is C[C@@H](OCc1ccccc1CCCCCC(=O)O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid?
The InChIKey is LDMUKYNHJMFHHI-XLIONFOSSA-N. The full InChI is InChI=1S/C24H38N2O6/c1-17(20(14-15-21(25)27)26-23(30)32-24(2,3)4)31-16-19-12-9-8-11-18(19)10-6-5-7-13-22(28)29/h8-9,11-12,17,20H,5-7,10,13-16H2,1-4H3,(H2,25,27)(H,26,30)(H,28,29)/t17-,20+/m1/s1.
What are the key properties of 6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid?
6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid has a molecular weight of 450.58 g/mol, XLogP of 3.94, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid is sourced from PubChem (CID 155189663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).